[Wien] NMR isotropic shielding

[rahnama at hsu.ac.ir]

Dear Peter, 
Hi, Thank your very much for your email. The problem is solved. 
Sincerely yours, 
Rahnama 


From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at> 
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> 
Sent: Monday, September 12, 2016 11:28:22 AM 
Subject: Re: [Wien] NMR isotropic shielding 

There are hints in the UG about it and also: 

x_nmr -h gives you help. 

There are -emin xxx -emax yyy parameters which allow you to 
decompose the total shift into contributions from different E-regions. 

On 09/05/2016 09:01 AM, rahnama at hsu.ac.ir wrote: 
> Dear Wien2k users, 
> 
> I want to perform new calculations for NMR. First, I have tried to 
> calculate NMR for LiF, NaF, KF, RbF and CsF compounds (Phys. Rev. b 85, 
> 245117(2012 <callto:85,%20245117(2012>)). 
> 
> Please let me know, how to calculate isotropic shielding for F-s band, 
> metal-p band and F-p band? 
> 
> (These values are calculated at Table 1 in *Phys. Rev. b **85, 
> 245117(2012 <callto:85,%20245117(2012>**)* ) 
> 
> Thank you for your attentions, 
> 
> Rahnama 
> 
> 
> 
> 
> 
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-- 

P.Blaha 
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